CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07662 (7143)

Formula C₁₇H₁₃BrN₄O

MW 369.22

InChIKey HTUBKQUPEREOGA-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.4064

PSA 66.91

MR 95.4274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.76331

PM7_Total_Energy_ev -3524.58705

PM7_Electronic_Energy_ev -24663.59409

PM7_Dipole_Debye 7.24795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.713

PM7_LUMO_Energy_ev -1.471

PM7_COSMO_Area_square_ang 345.52

PM7_COSMO_Volue_cubic_ang 371.9

PM7_Electron_Affinity_ev 1.471

PM7_Ionization_Energy_ev 8.713

PM7_Energy_Gap_ev 7.242

PM7_Global_Hardness_ev 3.621

PM7_Global_Softness_ev 0.27616680475006905

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -0.90525

PM7_Electrophilicity_ev 3.580290527478597

OPENEYE_Name ~{N}-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide

SMILES c1cc(cc(c1)Br)Nc2c3cc(ccc3ncn2)NC(=O)C=C

Canonical_SMILES C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br

InChI 1/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)/f/h21-22H

InChI_3D 1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)

AuxInfo 1/1/N:15,16,1,5,3,4,2,7,6,8,13,12,11,9,10,17,14,23,18,19,21,20,22/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s6;s2d9;s4d6;s3d7;d5s7;s9;;d15;s16;d8s10;s8d14;s12s14;s11s17;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s20;s21;/rC:5.2047,-1.9966,0;.8679,1.5135,0;4.3365,-1.5003,0;0,1.0056,0;5.2061,-3.0018,0;.8679,-.4977,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;3.4697,-1.999,0;4.3393,-3.5107,0;2.6038,-.4989,0;-3.4641,-.0051,0;-2.5973,-.5038,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;4.3407,-4.5107,0;5.637,-1.7454,0;.8679,2.0135,0;4.3358,-1.0003,0;-.4337,1.2543,0;5.6402,-3.2499,0;.8677,-.9977,0;3.0377,-3.2535,0;3.9064,1.258,0;-3.4648,.4949,0;-3.8967,-.2557,0;-2.5966,-1.0038,0;2.1707,-1.7489,0;-.8646,-1.0013,0;

Duplicates DB07662

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07662.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07662.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07662.sdf

Formula	C₁₇H₁₃BrN₄O
MW	369.22
InChIKey	HTUBKQUPEREOGA-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.4064
PSA	66.91
MR	95.4274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.76331
PM7_Total_Energy_ev	-3524.58705
PM7_Electronic_Energy_ev	-24663.59409
PM7_Dipole_Debye	7.24795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.713
PM7_LUMO_Energy_ev	-1.471
PM7_COSMO_Area_square_ang	345.52
PM7_COSMO_Volue_cubic_ang	371.9
PM7_Electron_Affinity_ev	1.471
PM7_Ionization_Energy_ev	8.713
PM7_Energy_Gap_ev	7.242
PM7_Global_Hardness_ev	3.621
PM7_Global_Softness_ev	0.27616680475006905
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-0.90525
PM7_Electrophilicity_ev	3.580290527478597
OPENEYE_Name	~{N}-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide
SMILES	c1cc(cc(c1)Br)Nc2c3cc(ccc3ncn2)NC(=O)C=C
Canonical_SMILES	C=CC(=O)Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Br
InChI	1/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)/f/h21-22H
InChI_3D	1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
AuxInfo	1/1/N:15,16,1,5,3,4,2,7,6,8,13,12,11,9,10,17,14,23,18,19,21,20,22/F:m/rA:36nCCCCCCCCCCCCCCCCCNNNNOBrHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;s6;s2d9;s4d6;s3d7;d5s7;s9;;d15;s16;d8s10;s8d14;s12s14;s11s17;d17;s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s20;s21;/rC:5.2047,-1.9966,0;.8679,1.5135,0;4.3365,-1.5003,0;0,1.0056,0;5.2061,-3.0018,0;.8679,-.4977,0;3.4711,-3.0042,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;;3.4697,-1.999,0;4.3393,-3.5107,0;2.6038,-.4989,0;-3.4641,-.0051,0;-2.5973,-.5038,0;-1.732,-.0025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-.8653,-.5013,0;-1.7335,.9975,0;4.3407,-4.5107,0;5.637,-1.7454,0;.8679,2.0135,0;4.3358,-1.0003,0;-.4337,1.2543,0;5.6402,-3.2499,0;.8677,-.9977,0;3.0377,-3.2535,0;3.9064,1.258,0;-3.4648,.4949,0;-3.8967,-.2557,0;-2.5966,-1.0038,0;2.1707,-1.7489,0;-.8646,-1.0013,0;
Duplicates	DB07662
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07662.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07662.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07662.sdf